3-methyl-8-(4-phenylpiperazin-1-ium-1-ylidene)-7-(3-pyrimidin-2-ylsulfanylpropyl)-5H-purine-2,6-dione

Systemtic Name: 3-methyl-8-(4-phenylpiperazin-1-ium-1-ylidene)-7-(3-pyrimidin-2-ylsulfanylpropyl)-5H-purine-2,6-dione Openeye Name: 3-methyl-8-(4-phenylpiperazin-1-ium-1-ylidene)-7-(3-pyrimidin-2-ylsulfanylpropyl)-5H-purine-2,6-dione CAS Name: 3-methyl-8-(4-phenyl-1-piperazin-1-iumylidene)-7-[3-(2-pyrimidinylthio)propyl]-5H-purine-2,6-dione IUPAC Name: 3-methyl-8-(4-phenylpiperazin-1-ium-1-ylidene)-7-(3-pyrimidin-2-ylsulfanylpropyl)-5H-purine-2,6-dione Traditional Name: 3-methyl-8-(4-phenylpiperazin-1-ium-1-ylidene)-7-[3-(2-pyrimidylthio)propyl]-5H-purine-2,6-quinone Formula: C23H27N8O2S+ MolecularWeight: 479.57788

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=NC(=[N+]3CCN(CC3)C4=CC=CC=C4)N(C2C(=O)NC1=O)CCCSC5=NC=CC=N5

Isomeric SMILES

CN1C2=NC(=[N+]3CCN(CC3)C4=CC=CC=C4)N(C2C(=O)NC1=O)CCCSC5=NC=CC=N5

InChI

InChI=1S/C23H26N8O2S/c1-28-19-18(20(32)27-23(28)33)31(11-6-16-34-21-24-9-5-10-25-21)22(26-19)30-14-12-29(13-15-30)17-7-3-2-4-8-17/h2-5,7-10,18H,6,11-16H2,1H3/p+1